Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1541 |
1478 |
0.19 |
|
|
|
2 |
A1 |
996 |
955 |
42.78 |
|
|
|
3 |
A1 |
427 |
410 |
0.09 |
|
|
|
4 |
A1 |
206 |
198 |
0.25 |
|
|
|
5 |
A2 |
208 |
199 |
0.00 |
|
|
|
6 |
B1 |
117 |
112 |
0.02 |
|
|
|
7 |
B2 |
1478 |
1418 |
340.12 |
|
|
|
8 |
B2 |
635 |
609 |
80.19 |
|
|
|
9 |
B2 |
619 |
594 |
669.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3113.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2986.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.246 |
|
|
|
2 |
N |
0.338 |
|
|
|
3 |
N |
0.338 |
|
|
|
4 |
O |
-0.215 |
|
|
|
5 |
O |
-0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.627 |
0.627 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.048 |
0.000 |
0.000 |
y |
0.000 |
-28.177 |
0.000 |
z |
0.000 |
0.000 |
-27.564 |
|
Traceless |
| x | y | z |
x |
3.823 |
0.000 |
0.000 |
y |
0.000 |
-2.372 |
0.000 |
z |
0.000 |
0.000 |
-1.451 |
|
Polar |
3z2-r2 | -2.902 |
x2-y2 | 4.129 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.150 |
0.000 |
0.000 |
y |
0.000 |
7.934 |
0.000 |
z |
0.000 |
0.000 |
2.085 |
<r2> (average value of r
2) Å
2
<r2> |
121.863 |
(<r2>)1/2 |
11.039 |